CID 51000341

1243250-12-5

Structural Information

Molecular Formula

C₆H₁₂O₃S

SMILES

C1CC(CS(=O)(=O)C1)CO

InChI

InChI=1S/C6H12O3S/c7-4-6-2-1-3-10(8,9)5-6/h6-7H,1-5H2

InChIKey

MSVZGMLAPLYHOQ-UHFFFAOYSA-N

Compound name

(1,1-dioxothian-3-yl)methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 164.05072 Da
Monoisotopic Mass: -0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	165.057996	130.2
[M+Na]+	187.039938	137.4
[M-H]-	163.043444	132.4
[M+NH4]+	182.084543	152.5
[M+K]+	203.013878	135.6
[M+H-H2O]+	147.047980	126.2
[M+HCOO]-	209.048921	145.5
[M+CH3COO]-	223.064571	169.8
[M+Na-2H]-	185.025386	134.1
[M]+	164.05017142	128.8
[M]-	164.05126858	128.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe